tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate

C30H40F3N7O5 — CID 154652290

IUPACtert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
SMILESCCC1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C30H40F3N7O5/c1-5-22-19-38(16-17-39(22)25(41)30(31,32)33)26(42)35-24-12-15-40(27(43)36-24)23-8-6-20(7-9-23)18-37-13-10-21(11-14-37)34-28(44)45-29(2,3)4/h6-9,12,15,21-22H,5,10-11,13-14,16-19H2,1-4H3,(H,34,44)(H,35,36,42,43)
InChIKeyGRUNHZMPWBRWDP-UHFFFAOYSA-N
MW635.69 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 154652290) has the molecular formula C30H40F3N7O5 and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID154652290
Molecular FormulaC30H40F3N7O5
Molecular Weight635.69 g/mol
Exact Mass635.30
IUPAC Nametert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
SMILESCCC1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C30H40F3N7O5/c1-5-22-19-38(16-17-39(22)25(41)30(31,32)33)26(42)35-24-12-15-40(27(43)36-24)23-8-6-20(7-9-23)18-37-13-10-21(11-14-37)34-28(44)45-29(2,3)4/h6-9,12,15,21-22H,5,10-11,13-14,16-19H2,1-4H3,(H,34,44)(H,35,36,42,43)
InChIKeyGRUNHZMPWBRWDP-UHFFFAOYSA-N
XLogP3.74
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652547
(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride
CID 154651961
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 154997670
(2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 154651317
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154652666
N-[1-[4-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652016
4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154652341
N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652413
tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
CID 167383526
N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride
CID 162716189
tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate
CID 154652107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (CID 154652290) is tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is CCC1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is GRUNHZMPWBRWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N7O5/c1-5-22-19-38(16-17-39(22)25(41)30(31,32)33)26(42)35-24-12-15-40(27(43)36-24)23-8-6-20(7-9-23)18-37-13-10-21(11-14-37)34-28(44)45-29(2,3)4/h6-9,12,15,21-22H,5,10-11,13-14,16-19H2,1-4H3,(H,34,44)(H,35,36,42,43).
What are the key properties of tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 635.69 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 154652290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).